USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 161 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= -0.0136 (180deg=-0.137) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.785 1.833 0.860 1.00 0.00 N ATOM 2 CA LYS A 1 -11.053 1.944 -0.418 1.00 0.00 C ATOM 3 C LYS A 1 -9.753 1.154 -0.344 1.00 0.00 C ATOM 4 O LYS A 1 -8.784 1.591 0.276 1.00 0.00 O ATOM 5 CB LYS A 1 -10.759 3.414 -0.736 1.00 0.00 C ATOM 6 CG LYS A 1 -10.262 3.652 -2.156 1.00 0.00 C ATOM 7 CD LYS A 1 -11.322 3.284 -3.185 1.00 0.00 C ATOM 8 CE LYS A 1 -10.839 3.528 -4.605 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.584 4.968 -4.872 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 -12.671 2.375 0.801 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.002 0.834 1.050 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.198 2.212 1.630 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.673 1.532 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.665 3.998 -0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.013 3.785 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.985 4.699 -2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.362 3.062 -2.332 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.593 2.235 -3.068 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.224 3.868 -3.002 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.925 2.961 -4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.583 3.156 -5.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.439 5.112 -5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.400 5.530 -4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.734 5.272 -4.355 1.00 0.00 H new ATOM 25 N TRP A 2 -9.731 -0.007 -0.982 1.00 0.00 N ATOM 26 CA TRP A 2 -8.571 -0.883 -0.927 1.00 0.00 C ATOM 27 C TRP A 2 -7.378 -0.294 -1.671 1.00 0.00 C ATOM 28 O TRP A 2 -6.237 -0.676 -1.422 1.00 0.00 O ATOM 29 CB TRP A 2 -8.912 -2.266 -1.481 1.00 0.00 C ATOM 30 CG TRP A 2 -9.819 -3.048 -0.579 1.00 0.00 C ATOM 31 CD1 TRP A 2 -11.136 -3.336 -0.785 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.472 -3.628 0.683 1.00 0.00 C ATOM 33 NE1 TRP A 2 -11.628 -4.070 0.268 1.00 0.00 N ATOM 34 CE2 TRP A 2 -10.625 -4.259 1.183 1.00 0.00 C ATOM 35 CE3 TRP A 2 -8.297 -3.678 1.439 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -10.633 -4.929 2.402 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.315 -4.345 2.648 1.00 0.00 C ATOM 38 CH2 TRP A 2 -9.478 -4.961 3.114 1.00 0.00 C ATOM 0 H TRP A 2 -10.504 -0.364 -1.544 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.290 -0.982 0.122 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.386 -2.155 -2.456 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -7.990 -2.827 -1.636 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.709 -3.032 -1.649 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -12.583 -4.417 0.354 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.393 -3.204 1.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.529 -5.408 2.770 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.415 -4.391 3.243 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.458 -5.475 4.064 1.00 0.00 H new ATOM 49 N ALA A 3 -7.636 0.653 -2.566 1.00 0.00 N ATOM 50 CA ALA A 3 -6.563 1.293 -3.319 1.00 0.00 C ATOM 51 C ALA A 3 -5.673 2.149 -2.418 1.00 0.00 C ATOM 52 O ALA A 3 -4.607 2.590 -2.833 1.00 0.00 O ATOM 53 CB ALA A 3 -7.115 2.124 -4.459 1.00 0.00 C ATOM 0 H ALA A 3 -8.572 0.993 -2.787 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.948 0.497 -3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.292 2.589 -5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.680 1.483 -5.136 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.770 2.899 -4.061 1.00 0.00 H new ATOM 59 N VAL A 4 -6.107 2.381 -1.183 1.00 0.00 N ATOM 60 CA VAL A 4 -5.289 3.074 -0.214 1.00 0.00 C ATOM 61 C VAL A 4 -4.113 2.189 0.193 1.00 0.00 C ATOM 62 O VAL A 4 -3.017 2.669 0.492 1.00 0.00 O ATOM 63 CB VAL A 4 -6.118 3.453 1.026 1.00 0.00 C ATOM 64 CG1 VAL A 4 -5.243 4.064 2.087 1.00 0.00 C ATOM 65 CG2 VAL A 4 -7.226 4.417 0.657 1.00 0.00 C ATOM 0 H VAL A 4 -7.023 2.096 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.912 3.991 -0.667 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.563 2.540 1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.850 4.324 2.954 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.476 3.348 2.383 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.768 4.963 1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.799 4.671 1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.794 5.323 0.233 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.884 3.951 -0.077 1.00 0.00 H new ATOM 75 N ARG A 5 -4.343 0.881 0.160 1.00 0.00 N ATOM 76 CA ARG A 5 -3.308 -0.092 0.480 1.00 0.00 C ATOM 77 C ARG A 5 -2.280 -0.117 -0.642 1.00 0.00 C ATOM 78 O ARG A 5 -1.168 -0.606 -0.472 1.00 0.00 O ATOM 79 CB ARG A 5 -3.920 -1.483 0.688 1.00 0.00 C ATOM 80 CG ARG A 5 -5.165 -1.471 1.567 1.00 0.00 C ATOM 81 CD ARG A 5 -4.892 -0.853 2.931 1.00 0.00 C ATOM 82 NE ARG A 5 -6.119 -0.380 3.567 1.00 0.00 N ATOM 83 CZ ARG A 5 -6.154 0.527 4.542 1.00 0.00 C ATOM 84 NH1 ARG A 5 -5.024 1.005 5.057 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -7.322 0.942 5.013 1.00 0.00 N ATOM 0 H ARG A 5 -5.243 0.469 -0.087 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.817 0.197 1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.174 -1.909 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.173 -2.137 1.138 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.957 -0.912 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.528 -2.491 1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.410 -1.589 3.574 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.196 -0.022 2.821 1.00 0.00 H new ATOM 0 HE ARG A 5 -7.005 -0.769 3.244 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.124 0.677 4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.057 1.699 5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.189 0.567 4.629 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.353 1.636 5.760 1.00 0.00 H new ATOM 99 N ILE A 6 -2.680 0.415 -1.791 1.00 0.00 N ATOM 100 CA ILE A 6 -1.798 0.567 -2.944 1.00 0.00 C ATOM 101 C ILE A 6 -0.721 1.614 -2.643 1.00 0.00 C ATOM 102 O ILE A 6 0.428 1.477 -3.057 1.00 0.00 O ATOM 103 CB ILE A 6 -2.612 0.975 -4.206 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.270 -0.240 -4.884 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.738 1.715 -5.209 1.00 0.00 C ATOM 106 CD1 ILE A 6 -3.913 -1.235 -3.939 1.00 0.00 C ATOM 0 H ILE A 6 -3.628 0.755 -1.951 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.316 -0.390 -3.144 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.403 1.643 -3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.028 0.119 -5.580 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.515 -0.759 -5.475 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.334 1.987 -6.080 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.338 2.617 -4.747 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.915 1.071 -5.519 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.348 -2.053 -4.513 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.159 -1.630 -3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.695 -0.738 -3.365 1.00 0.00 H new ATOM 118 N ILE A 7 -1.093 2.653 -1.902 1.00 0.00 N ATOM 119 CA ILE A 7 -0.120 3.634 -1.432 1.00 0.00 C ATOM 120 C ILE A 7 0.847 2.956 -0.468 1.00 0.00 C ATOM 121 O ILE A 7 2.057 3.167 -0.525 1.00 0.00 O ATOM 122 CB ILE A 7 -0.801 4.852 -0.744 1.00 0.00 C ATOM 123 CG1 ILE A 7 -1.427 5.794 -1.783 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.189 5.621 0.123 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.641 5.230 -2.492 1.00 0.00 C ATOM 0 H ILE A 7 -2.054 2.837 -1.615 1.00 0.00 H new ATOM 0 HA ILE A 7 0.420 4.018 -2.297 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.592 4.462 -0.104 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.710 6.723 -1.288 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.672 6.046 -2.527 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -0.317 6.466 0.590 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.584 4.962 0.896 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.008 5.986 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.017 5.962 -3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.363 4.317 -3.019 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.417 5.005 -1.761 1.00 0.00 H new ATOM 137 N ARG A 8 0.300 2.104 0.388 1.00 0.00 N ATOM 138 CA ARG A 8 1.108 1.303 1.298 1.00 0.00 C ATOM 139 C ARG A 8 1.933 0.284 0.514 1.00 0.00 C ATOM 140 O ARG A 8 2.964 -0.183 0.984 1.00 0.00 O ATOM 141 CB ARG A 8 0.208 0.589 2.305 1.00 0.00 C ATOM 142 CG ARG A 8 -0.604 1.537 3.173 1.00 0.00 C ATOM 143 CD ARG A 8 0.289 2.366 4.083 1.00 0.00 C ATOM 144 NE ARG A 8 1.074 1.527 4.990 1.00 0.00 N ATOM 145 CZ ARG A 8 2.226 1.898 5.543 1.00 0.00 C ATOM 146 NH1 ARG A 8 2.730 3.103 5.302 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 2.872 1.062 6.346 1.00 0.00 N ATOM 0 H ARG A 8 -0.705 1.949 0.472 1.00 0.00 H new ATOM 0 HA ARG A 8 1.788 1.962 1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.472 -0.071 1.767 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.823 -0.041 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.192 2.199 2.538 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.309 0.965 3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.961 2.973 3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.324 3.054 4.665 1.00 0.00 H new ATOM 0 HE ARG A 8 0.715 0.599 5.212 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.233 3.750 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.614 3.381 5.729 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.485 0.138 6.538 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.755 1.344 6.771 1.00 0.00 H new ATOM 161 N LYS A 9 1.471 -0.039 -0.689 1.00 0.00 N ATOM 162 CA LYS A 9 2.179 -0.958 -1.571 1.00 0.00 C ATOM 163 C LYS A 9 3.463 -0.314 -2.064 1.00 0.00 C ATOM 164 O LYS A 9 4.480 -0.979 -2.242 1.00 0.00 O ATOM 165 CB LYS A 9 1.306 -1.332 -2.764 1.00 0.00 C ATOM 166 CG LYS A 9 1.794 -2.557 -3.502 1.00 0.00 C ATOM 167 CD LYS A 9 1.789 -3.773 -2.599 1.00 0.00 C ATOM 168 CE LYS A 9 2.195 -5.024 -3.354 1.00 0.00 C ATOM 169 NZ LYS A 9 2.308 -6.202 -2.456 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.601 0.326 -1.078 1.00 0.00 H new ATOM 0 HA LYS A 9 2.417 -1.862 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.287 -1.506 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.269 -0.491 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.159 -2.741 -4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.802 -2.382 -3.877 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.472 -3.612 -1.765 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.794 -3.909 -2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.462 -5.231 -4.134 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.150 -4.854 -3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.587 -7.036 -3.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.026 -6.015 -1.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.390 -6.381 -2.001 1.00 0.00 H new ATOM 183 N PHE A 10 3.395 0.991 -2.279 1.00 0.00 N ATOM 184 CA PHE A 10 4.557 1.774 -2.667 1.00 0.00 C ATOM 185 C PHE A 10 5.560 1.794 -1.529 1.00 0.00 C ATOM 186 O PHE A 10 6.772 1.821 -1.736 1.00 0.00 O ATOM 187 CB PHE A 10 4.135 3.203 -2.994 1.00 0.00 C ATOM 188 CG PHE A 10 3.135 3.309 -4.109 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.960 2.270 -5.008 1.00 0.00 C ATOM 190 CD2 PHE A 10 2.379 4.456 -4.260 1.00 0.00 C ATOM 191 CE1 PHE A 10 2.046 2.375 -6.038 1.00 0.00 C ATOM 192 CE2 PHE A 10 1.461 4.567 -5.286 1.00 0.00 C ATOM 193 CZ PHE A 10 1.295 3.524 -6.176 1.00 0.00 C ATOM 0 H PHE A 10 2.537 1.535 -2.190 1.00 0.00 H new ATOM 0 HA PHE A 10 5.012 1.322 -3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.714 3.660 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.021 3.780 -3.259 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.545 1.368 -4.902 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.507 5.275 -3.568 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.919 1.559 -6.734 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.874 5.467 -5.392 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.578 3.608 -6.979 1.00 0.00 H new ATOM 203 N ILE A 11 5.020 1.785 -0.327 1.00 0.00 N ATOM 204 CA ILE A 11 5.814 1.755 0.896 1.00 0.00 C ATOM 205 C ILE A 11 6.398 0.371 1.096 1.00 0.00 C ATOM 206 O ILE A 11 7.537 0.217 1.535 1.00 0.00 O ATOM 207 CB ILE A 11 4.965 2.185 2.117 1.00 0.00 C ATOM 208 CG1 ILE A 11 4.862 3.713 2.182 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.561 1.653 3.403 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.591 4.360 0.846 1.00 0.00 C ATOM 0 H ILE A 11 4.013 1.798 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 11 6.634 2.467 0.801 1.00 0.00 H new ATOM 0 HB ILE A 11 3.966 1.765 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.067 3.986 2.876 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.791 4.114 2.588 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.947 1.968 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.594 0.564 3.365 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.572 2.043 3.524 1.00 0.00 H new ATOM 0 HD11 ILE A 11 4.531 5.441 0.971 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.398 4.119 0.154 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.648 3.988 0.446 1.00 0.00 H new ATOM 222 N LYS A 12 5.622 -0.629 0.721 1.00 0.00 N ATOM 223 CA LYS A 12 6.109 -2.000 0.701 1.00 0.00 C ATOM 224 C LYS A 12 7.075 -2.165 -0.460 1.00 0.00 C ATOM 225 O LYS A 12 7.797 -3.158 -0.560 1.00 0.00 O ATOM 226 CB LYS A 12 4.952 -2.994 0.588 1.00 0.00 C ATOM 227 CG LYS A 12 4.048 -3.007 1.807 1.00 0.00 C ATOM 228 CD LYS A 12 2.922 -4.013 1.656 1.00 0.00 C ATOM 229 CE LYS A 12 2.001 -4.001 2.866 1.00 0.00 C ATOM 230 NZ LYS A 12 0.894 -4.984 2.729 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.652 -0.520 0.426 1.00 0.00 H new ATOM 0 HA LYS A 12 6.626 -2.209 1.637 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.358 -2.751 -0.293 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.356 -3.995 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.635 -3.247 2.694 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.630 -2.012 1.961 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.348 -3.786 0.758 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.339 -5.011 1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.577 -4.226 3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.585 -3.002 2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.289 -4.945 3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.328 -4.755 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.290 -5.941 2.630 1.00 0.00 H new ATOM 244 N GLY A 13 7.060 -1.178 -1.343 1.00 0.00 N ATOM 245 CA GLY A 13 8.024 -1.103 -2.409 1.00 0.00 C ATOM 246 C GLY A 13 9.321 -0.482 -1.937 1.00 0.00 C ATOM 247 O GLY A 13 10.398 -0.901 -2.360 1.00 0.00 O ATOM 0 H GLY A 13 6.382 -0.416 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.218 -2.103 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.615 -0.515 -3.231 1.00 0.00 H new ATOM 251 N PHE A 14 9.225 0.527 -1.063 1.00 0.00 N ATOM 252 CA PHE A 14 10.390 1.113 -0.451 1.00 0.00 C ATOM 253 C PHE A 14 11.166 0.070 0.334 1.00 0.00 C ATOM 254 O PHE A 14 12.305 -0.262 -0.002 1.00 0.00 O ATOM 255 CB PHE A 14 9.952 2.213 0.494 1.00 0.00 C ATOM 256 CG PHE A 14 9.323 3.396 -0.169 1.00 0.00 C ATOM 257 CD1 PHE A 14 9.762 3.850 -1.400 1.00 0.00 C ATOM 258 CD2 PHE A 14 8.294 4.060 0.460 1.00 0.00 C ATOM 259 CE1 PHE A 14 9.179 4.953 -1.992 1.00 0.00 C ATOM 260 CE2 PHE A 14 7.704 5.164 -0.125 1.00 0.00 C ATOM 261 CZ PHE A 14 8.147 5.611 -1.354 1.00 0.00 C ATOM 0 H PHE A 14 8.341 0.946 -0.772 1.00 0.00 H new ATOM 0 HA PHE A 14 11.032 1.515 -1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.244 1.797 1.210 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.819 2.551 1.062 1.00 0.00 H new ATOM 0 HD1 PHE A 14 10.568 3.337 -1.903 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.944 3.714 1.421 1.00 0.00 H new ATOM 0 HE1 PHE A 14 9.530 5.300 -2.953 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.898 5.677 0.378 1.00 0.00 H new ATOM 0 HZ PHE A 14 7.687 6.473 -1.815 1.00 0.00 H new ATOM 271 N ILE A 15 10.531 -0.433 1.386 1.00 0.00 N ATOM 272 CA ILE A 15 11.140 -1.452 2.233 1.00 0.00 C ATOM 273 C ILE A 15 11.479 -2.708 1.432 1.00 0.00 C ATOM 274 O ILE A 15 10.602 -3.379 0.883 1.00 0.00 O ATOM 275 CB ILE A 15 10.241 -1.823 3.436 1.00 0.00 C ATOM 276 CG1 ILE A 15 8.845 -2.254 2.972 1.00 0.00 C ATOM 277 CG2 ILE A 15 10.144 -0.649 4.397 1.00 0.00 C ATOM 278 CD1 ILE A 15 7.929 -2.678 4.101 1.00 0.00 C ATOM 0 H ILE A 15 9.594 -0.152 1.673 1.00 0.00 H new ATOM 0 HA ILE A 15 12.062 -1.021 2.622 1.00 0.00 H new ATOM 0 HB ILE A 15 10.696 -2.668 3.954 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.381 -1.429 2.431 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.945 -3.080 2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.509 -0.921 5.240 1.00 0.00 H new ATOM 0 HG22 ILE A 15 11.139 -0.393 4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.714 0.209 3.881 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.960 -2.969 3.694 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.369 -3.524 4.629 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.797 -1.847 4.794 1.00 0.00 H new ATOM 290 N SER A 16 12.761 -3.010 1.349 1.00 0.00 N ATOM 291 CA SER A 16 13.221 -4.170 0.615 1.00 0.00 C ATOM 292 C SER A 16 14.349 -4.840 1.384 1.00 0.00 C ATOM 293 O SER A 16 15.521 -4.455 1.190 1.00 0.00 O ATOM 294 CB SER A 16 13.681 -3.758 -0.788 1.00 0.00 C ATOM 295 OG SER A 16 13.864 -4.885 -1.634 1.00 0.00 O ATOM 296 OXT SER A 16 14.056 -5.733 2.205 1.00 0.00 O ATOM 0 H SER A 16 13.505 -2.464 1.784 1.00 0.00 H new ATOM 0 HA SER A 16 12.403 -4.881 0.505 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.944 -3.087 -1.230 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.616 -3.202 -0.716 1.00 0.00 H new ATOM 0 HG SER A 16 14.156 -4.585 -2.520 1.00 0.00 H new TER 302 SER A 16